Projects per year
The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.
1/09/09 → 31/08/14
Fukui, H., Inoue, Y., Kishi, R., Shigeta, Y., Nakano, M., & Champagne, B. (2012). Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems. Chemical Physics Letters, 523, 60-64. https://doi.org/10.1016/j.cplett.2011.12.033